Metabolomics Structure Database

 
MW REGNO: 51251
Common Name:cis-4-carboxymethylenebut-2-en-4-olide
Systematic Name:(2E)-(5-oxofuran-2(5H)-ylidene)acetic acid
RefMet Name:cis-4-Carboxymethylenebut-2-en-4-olide
Synonyms:(5-oxo-2(5H)-furanylidene)acetic acid [PubChem Synonyms]
Exact Mass:
140.0110 (neutral)    Calculate m/z:
Formula:C6H4O4
InChIKey:AYFXPGXAZMFWNH-ONEGZZNKSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Dihydrofurans [C0001983]
ClassyFire subclass:Furanones [C0001982]
ClassyFire direct parent:Butenolides [C0002223]
SMILES:C1=CC(=O)O/C/1=C/C(=O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5459914
CHEBI ID:18371
HMDB ID:HMDB0060459
KEGG ID:C04431
Plant Metabolite Hub(Pmhub):MS000018341

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 1  
van der Waals Molecular volume: 124.60 Å3 molecule-1  
Toplogical Polar Sufrace Area: 65.67 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 4  
logP: 0.07  
Molar Refractivity: 30.95  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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